Gaussian 09 GINC-KIMIK2030 CBGUSER 000281341 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 338.3040999999998 0 1 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30786.inp" -scrdir="/scratch/" chk=000281341.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000281341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 19 20 20 20 21 21 21 3 4 5 12 18 19 18 26 8 18 9 17 19 21 22 23 13 14 15 24 16 25 17 27 17 28 20 29 30 31 22 23 32 1.4323 1.4323 1.7655 1.737 1.7943 1.8025 1.3763 1.026 1.3501 1.3413 1.2396 1.4454 1.3164 1.5153 1.1528 1.1528 1.3989 1.3989 1.3959 1.0988 1.3959 1.0988 1.405 1.0905 1.405 1.0905 1.4649 1.1079 1.1026 1.1026 1.468 1.468 1.1414 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 5 18 1 1 18 8 9 6 7 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 7 7 15 2 2 5 2 2 8 19 19 19 29 29 30 9 9 9 22 22 23 1 1 1 1 1 1 2 5 5 5 6 7 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 12 5 12 12 19 18 26 26 18 17 19 21 13 14 14 15 24 24 16 25 25 17 27 27 17 28 28 15 16 16 5 6 6 8 20 20 29 30 31 30 31 31 22 23 32 23 32 32 123.1741 107.9008 108.9073 107.9005 108.9068 96.8399 87.0874 121.8205 121.8286 116.3509 114.1388 120.1001 116.0885 114.3322 119.775 119.7747 120.4092 120.2965 120.1861 119.5159 120.2964 120.1855 119.5165 118.7023 120.4919 120.8033 118.7024 120.4924 120.8027 119.0174 119.0162 121.5822 122.043 111.4895 126.4675 111.1959 120.0783 128.7259 111.0666 112.1621 112.1617 106.6558 106.6557 107.8166 107.1337 107.1342 113.6937 111.0804 108.9035 108.9034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A51 A52 A53 A54 10 11 10 11 22 23 22 23 21 21 21 21 2 2 2 2 -1 -1 -2 -2 180.3963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.3963 179.1531 180.8473 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3 3 4 4 12 12 3 3 4 4 5 5 19 19 18 18 1 1 26 26 18 8 8 17 9 9 6 6 7 7 7 1 1 14 14 1 1 13 13 12 12 24 24 12 12 25 25 13 13 27 27 14 14 28 28 2 2 2 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 18 18 19 19 18 18 18 18 8 18 18 9 17 17 19 19 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 20 18 26 18 26 18 26 13 14 13 14 13 14 5 6 8 20 2 6 2 6 19 2 5 21 15 16 2 20 22 23 32 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 15 29 30 31 29 30 31 67.553 -112.4531 -67.5686 112.4253 179.9925 -0.0136 20.4501 -157.2256 157.2272 -20.4485 -91.1615 91.1628 179.9987 -0.0002 0.0 179.9999 -179.9945 0.0042 0.0113 -179.99 -0.0003 0.0003 -179.9985 179.9999 93.4949 -93.5047 0.0001 -179.9998 120.3721 -120.3594 0.0065 -178.8174 0.7359 -1.1566 178.3966 178.8174 -0.7353 1.1567 -178.396 0.7481 -179.8236 -178.8081 0.6202 -0.7482 179.8235 178.8075 -0.6208 172.4584 -0.3553 -6.968 -179.7818 -172.4585 0.3553 6.968 179.7818 -179.9946 -60.7492 60.7604 0.0053 119.2507 -119.2397 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 158 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69143 LenC2= 10000 LenP2D= 30658. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 6.58D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00252 0.00430 0.00506 0.01112 0.01186 0.01228 0.01371 0.01709 0.01763 0.01926 0.01943 0.02000 0.02076 0.02081 0.02098 0.02123 0.02127 0.02217 0.02252 0.03924 0.04317 0.06687 0.07014 0.07268 0.07420 0.07757 0.09113 0.10230 0.10765 0.11334 0.11995 0.12354 0.13648 0.15297 0.15707 0.15953 0.15988 0.16004 0.16022 0.16061 0.16357 0.17122 0.17622 0.21848 0.22016 0.22408 0.22867 0.23451 0.24168 0.24415 0.24652 0.24979 0.24986 0.25041 0.25408 0.25833 0.26247 0.26917 0.29071 0.29605 0.31431 0.32798 0.33227 0.33402 0.33501 0.33817 0.33885 0.34752 0.34758 0.35808 0.36609 0.36661 0.37874 0.40717 0.41801 0.42091 0.43456 0.44113 0.45089 0.45577 0.45933 0.47493 0.51676 0.54177 0.59978 0.60845 0.85869 1.04236 1.32540 1.38288 RFO step: Lambda=-9.65561406D-07. 1 2 3 0.00199138 0.00000284 0.00000000 0.00000126 0.00000035 0.00000035 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 3.05307 3.05370 3.54234 3.59328 3.47608 3.53864 2.60155 1.93050 2.64566 2.51954 2.44452 2.72741 2.49703 2.90877 2.25117 2.25136 2.66123 2.65249 2.65939 2.06930 2.66717 2.06847 2.68975 2.06711 2.67903 2.06740 2.82785 2.08230 2.08785 2.08782 2.79362 2.79435 2.09919 2.13604 1.92061 1.88318 1.92172 1.88116 1.65974 1.46229 2.10917 2.02354 2.15045 1.96873 2.00219 2.00996 1.91126 2.05666 2.05361 2.17127 2.05673 2.10026 2.12592 2.04725 2.10636 2.12925 2.08168 2.11570 2.08579 2.09186 2.11836 2.07296 2.16961 1.99622 2.11729 2.12044 2.00909 2.15365 1.97470 2.11376 2.19472 1.89304 1.94758 1.94728 1.89593 1.89592 1.88290 1.89218 1.88872 1.91160 1.95184 1.91125 1.90780 3.12972 3.11473 3.10614 3.16392 1.19715 -1.95148 -1.20777 1.92679 3.13725 -0.01138 0.39221 -2.69058 2.73099 -0.35180 -1.57963 1.62077 3.14130 0.00090 -0.00126 3.14154 -3.13784 0.00246 0.01131 -3.13157 -0.00069 -0.00037 -3.14075 -3.14153 0.03170 -3.12176 0.00140 -3.14147 2.11234 -2.05063 0.02775 -3.10230 0.01439 -0.02383 3.09285 3.10068 -0.01418 0.02211 -3.09274 0.00615 -3.14089 -3.11015 0.02600 -0.00289 3.14116 3.11159 -0.02755 3.14073 0.01178 0.00448 -3.12447 3.13956 -0.01350 -0.00442 3.12570 3.13865 -1.05672 1.05104 -0.00158 2.08624 -2.08919 -0.00010 -0.00010 0.00015 0.00017 0.00005 0.00002 0.00006 -0.00001 0.00009 0.00005 0.00025 -0.00006 -0.00005 0.00005 -0.00027 -0.00030 0.00008 0.00000 -0.00001 -0.00001 0.00005 0.00000 0.00010 0.00000 0.00007 -0.00001 0.00000 0.00001 0.00001 0.00002 -0.00006 -0.00003 0.00007 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00003 0.00008 -0.00001 -0.00004 0.00005 0.00004 -0.00006 0.00004 -0.00010 0.00000 -0.00006 0.00006 -0.00001 0.00000 0.00001 -0.00006 -0.00001 0.00006 -0.00001 0.00004 -0.00003 0.00003 0.00001 -0.00004 0.00019 -0.00018 -0.00002 0.00004 -0.00010 0.00007 -0.00005 -0.00003 0.00008 0.00004 0.00001 0.00002 -0.00002 -0.00002 -0.00002 -0.00008 -0.00003 0.00002 0.00007 -0.00001 0.00002 -0.00006 0.00008 -0.00017 -0.00013 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00020 0.00002 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00008 -0.00011 0.00016 0.00013 0.00010 0.00011 0.00002 -0.00001 0.00002 0.00002 -0.00004 0.00008 0.00000 -0.00004 -0.00002 -0.00003 0.00002 0.00004 0.00006 -0.00001 0.00004 0.00000 0.00006 -0.00002 -0.00005 0.00000 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00014 0.00000 -0.00004 0.00003 -0.00001 0.00004 0.00000 -0.00001 0.00002 0.00005 -0.00008 0.00003 0.00004 0.00000 0.00003 -0.00020 0.00002 -0.00005 0.00001 -0.00005 0.00006 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 0.00008 -0.00011 0.00002 0.00000 -0.00005 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00003 -0.00006 -0.00010 -0.00003 0.00013 -0.00018 0.00023 -0.00035 0.00043 -0.00090 -0.00032 -0.00068 -0.00062 -0.00069 -0.00063 -0.00069 -0.00063 -0.00012 0.00006 -0.00019 -0.00001 -0.00014 0.00004 -0.00041 -0.00005 0.00005 0.00007 0.00018 -0.00021 0.00012 -0.00027 0.00000 0.00004 0.00041 -0.00040 -0.00038 -0.00099 -0.00004 -0.00006 0.00393 0.00400 0.00420 -0.00025 -0.00006 -0.00045 -0.00026 -0.00004 0.00014 0.00015 0.00033 0.00025 0.00000 0.00006 -0.00020 0.00033 0.00023 0.00015 0.00005 -0.00044 0.00022 -0.00019 0.00046 0.00007 -0.00052 0.00017 -0.00042 0.00001 0.00003 0.00001 0.00004 0.00005 0.00003 -0.00009 -0.00013 0.00063 0.00057 0.00023 0.00016 -0.00004 -0.00001 0.00002 0.00004 0.00019 0.00000 -0.00007 0.00031 -0.00009 -0.00009 0.00007 -0.00003 -0.00001 -0.00002 0.00008 0.00001 0.00011 0.00000 0.00005 -0.00002 -0.00005 0.00002 0.00002 0.00002 -0.00014 -0.00009 0.00010 -0.00005 0.00005 -0.00004 0.00003 0.00003 -0.00003 -0.00003 -0.00002 -0.00024 0.00026 0.00003 -0.00018 0.00004 0.00005 0.00001 -0.00021 0.00019 -0.00007 0.00003 0.00001 -0.00016 -0.00004 0.00021 -0.00003 0.00013 -0.00010 0.00006 -0.00002 -0.00004 0.00041 -0.00042 0.00001 -0.00004 -0.00005 0.00010 0.00001 -0.00015 0.00014 0.00010 0.00002 0.00002 -0.00005 -0.00005 -0.00005 0.00001 -0.00028 -0.00006 0.00031 0.00003 -0.00001 -0.00065 0.00078 -0.00215 -0.00062 0.00074 -0.00018 0.00073 -0.00020 0.00069 -0.00023 -0.00029 -0.00007 -0.00036 -0.00014 -0.00033 -0.00010 0.00126 -0.00046 0.00046 0.00016 -0.00088 0.00099 0.00011 0.00198 0.00001 0.00038 -0.00139 -0.00093 0.00092 0.00150 -0.00037 -0.00006 -0.00145 -0.00124 -0.00145 0.00067 -0.00016 0.00041 -0.00042 -0.00048 -0.00040 -0.00023 -0.00015 -0.00052 0.00012 0.00032 0.00096 0.00016 0.00046 0.00008 0.00037 0.00110 0.00047 0.00048 -0.00015 -0.00086 -0.00029 -0.00115 -0.00058 0.00027 0.00029 0.00026 -0.00006 -0.00005 -0.00008 -0.00018 -0.00023 0.00079 0.00070 0.00033 0.00027 -0.00003 -0.00002 0.00004 0.00006 0.00015 0.00008 -0.00008 0.00027 -0.00011 -0.00012 0.00009 0.00001 0.00005 -0.00002 0.00011 0.00001 0.00018 -0.00002 0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00003 -0.00018 0.00005 0.00010 -0.00009 0.00008 -0.00005 0.00008 0.00003 -0.00004 -0.00002 0.00002 -0.00032 0.00029 0.00007 -0.00017 0.00007 -0.00015 0.00003 -0.00026 0.00020 -0.00011 0.00009 0.00001 -0.00015 -0.00006 0.00020 -0.00002 0.00012 -0.00010 0.00004 -0.00008 0.00003 0.00049 -0.00052 0.00003 -0.00004 -0.00010 0.00015 -0.00002 -0.00014 0.00016 0.00012 0.00004 0.00003 -0.00006 -0.00006 -0.00008 -0.00005 -0.00038 -0.00009 0.00044 -0.00015 0.00022 -0.00099 0.00121 -0.00305 -0.00094 0.00006 -0.00081 0.00004 -0.00083 0.00000 -0.00086 -0.00041 -0.00001 -0.00055 -0.00014 -0.00047 -0.00007 0.00085 -0.00051 0.00050 0.00023 -0.00070 0.00078 0.00023 0.00171 0.00001 0.00042 -0.00098 -0.00133 0.00054 0.00051 -0.00041 -0.00012 0.00249 0.00276 0.00275 0.00041 -0.00022 -0.00004 -0.00067 -0.00051 -0.00026 -0.00008 0.00018 -0.00027 0.00012 0.00038 0.00076 0.00049 0.00069 0.00023 0.00042 0.00066 0.00069 0.00028 0.00032 -0.00079 -0.00081 -0.00098 -0.00100 0.00029 0.00032 0.00027 -0.00002 0.00000 -0.00005 3.05289 3.05347 3.54313 3.59398 3.47641 3.53891 2.60152 1.93048 2.64570 2.51960 2.44467 2.72749 2.49695 2.90904 2.25106 2.25124 2.66133 2.65250 2.65944 2.06927 2.66729 2.06847 2.68993 2.06709 2.67902 2.06738 2.82783 2.08232 2.08787 2.08785 2.79344 2.79440 2.09929 2.13595 1.92069 1.88313 1.92180 1.88119 1.65970 1.46228 2.10919 2.02322 2.15075 1.96880 2.00202 2.01003 1.91112 2.05669 2.05335 2.17147 2.05661 2.10035 2.12593 2.04711 2.10630 2.12945 2.08166 2.11583 2.08569 2.09191 2.11829 2.07299 2.17010 1.99570 2.11732 2.12040 2.00899 2.15380 1.97468 2.11362 2.19489 1.89315 1.94762 1.94731 1.89587 1.89586 1.88283 1.89213 1.88834 1.91151 1.95228 1.91111 1.90803 3.12873 3.11594 3.10310 3.16299 1.19721 -1.95229 -1.20773 1.92596 3.13726 -0.01224 0.39180 -2.69059 2.73044 -0.35195 -1.58010 1.62070 -3.14103 0.00039 -0.00076 -3.14142 -3.13855 0.00323 0.01154 -3.12986 -0.00068 0.00004 3.14146 3.14032 0.03223 -3.12125 0.00098 -3.14159 2.11482 -2.04787 0.03050 -3.10189 0.01416 -0.02387 3.09218 3.10016 -0.01443 0.02203 -3.09256 0.00588 -3.14077 -3.10977 0.02676 -0.00240 -3.14134 3.11181 -0.02712 3.14138 0.01247 0.00476 -3.12415 3.13878 -0.01431 -0.00540 3.12470 3.13894 -1.05640 1.05130 -0.00160 2.08624 -2.08923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000302 0.000065 0.007993 0.001992 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.065604e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 1 1 2 2 5 5 6 6 7 7 8 9 10 11 12 12 13 13 14 14 15 15 16 16 19 20 20 20 21 21 21 3 4 5 12 18 19 18 26 8 18 9 17 19 21 22 23 13 14 15 24 16 25 17 27 17 28 20 29 30 31 22 23 32 1.6156 1.616 1.8745 1.9015 1.8395 1.8726 1.3767 1.0216 1.4 1.3333 1.2936 1.4433 1.3214 1.5393 1.1913 1.1914 1.4083 1.4036 1.4073 1.095 1.4114 1.0946 1.4234 1.0939 1.4177 1.094 1.4964 1.1019 1.1048 1.1048 1.4783 1.4787 1.1108 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 3 3 3 4 4 5 18 1 1 18 8 9 6 7 1 1 13 12 12 15 12 12 16 13 13 17 14 14 17 7 7 15 2 2 5 2 2 8 19 19 19 29 29 30 9 9 9 22 22 23 1 1 1 1 1 1 2 5 5 5 6 7 8 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 4 5 12 5 12 12 19 18 26 26 18 17 19 21 13 14 14 15 24 24 16 25 25 17 27 27 17 28 28 15 16 16 5 6 6 8 20 20 29 30 31 30 31 31 22 23 32 23 32 32 122.3858 110.0427 107.8983 110.1067 107.7826 95.0959 83.7833 120.8464 115.9403 123.212 112.7999 114.717 115.1622 109.5074 117.838 117.6633 124.4047 117.8417 120.3359 121.8065 117.2989 120.6854 121.9973 119.2714 121.2207 119.5071 119.855 121.3733 118.7716 124.3094 114.3752 121.3118 121.4925 115.1125 123.395 113.1421 121.1096 125.7482 108.463 111.5881 111.5708 108.629 108.6281 107.8823 108.414 108.2157 109.5266 111.8322 109.5067 109.3091 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 10 11 10 22 23 22 21 21 21 2 2 2 -1 -1 -2 179.3197 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002 178.4607 177.9689 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 3 3 4 4 12 12 3 3 4 4 5 5 19 19 18 18 1 1 26 26 18 8 8 17 9 9 6 6 7 7 7 1 1 14 14 1 1 13 13 12 12 24 24 12 12 25 25 13 13 27 27 14 14 28 28 2 2 2 8 8 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 5 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 5 5 5 5 5 5 12 12 12 12 12 12 18 18 19 19 18 18 18 18 8 18 18 9 17 17 19 19 21 21 21 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 20 18 26 18 26 18 26 13 14 13 14 13 14 5 6 8 20 2 6 2 6 19 2 5 21 15 16 2 20 22 23 32 15 24 15 24 16 25 16 25 17 27 17 27 17 28 17 28 7 16 7 16 7 15 7 15 29 30 31 29 30 68.5915 -111.8117 -69.1999 110.397 179.7514 -0.6518 22.4722 -154.1587 156.4741 -20.1568 -90.5059 92.8632 -180.0169 0.0514 -0.0723 -180.0031 -179.7851 0.1408 0.6483 -179.4259 -0.0393 -0.0214 180.0484 180.0033 1.816 -178.8637 0.08 -179.993 121.0279 -117.4922 1.5898 -177.7485 0.8243 -1.3655 177.2073 177.6558 -0.8123 1.2669 -177.2011 0.3521 -179.9595 -178.1985 1.49 -0.1657 -180.0248 178.2808 -1.5782 179.9503 0.675 0.2565 -179.0189 179.8838 -0.7733 -0.2535 179.0894 179.8314 -60.5457 60.22 -0.0903 119.5326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3040999999998 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444008 0.000000 1.432289 4.934485 0.000000 1.432290 4.934635 2.519515 0.000000 1.765528 2.781017 2.592887 2.592883 0.000000 3.132873 2.604167 3.333010 3.333193 2.426418 0.000000 5.950957 8.788663 6.536588 6.536570 6.475668 8.800252 0.000000 4.479932 2.587932 4.602546 4.602777 3.580764 1.350094 10.044380 0.000000 6.742695 9.042539 7.379670 7.379676 6.990405 9.390036 1.239595 10.566083 0.000000 9.579881 11.440950 9.916272 10.452523 9.686703 12.060220 4.269365 13.160885 3.394476 0.000000 9.579779 11.441015 10.452437 9.916137 9.686626 12.060222 4.269247 13.160946 3.394488 4.335453 0.000000 1.737024 5.347649 2.584775 2.584769 2.620079 4.689301 4.216232 5.997914 5.019139 7.921176 7.921076 0.000000 2.718027 5.958323 2.934807 3.838021 3.407884 5.486814 3.724768 6.754435 4.503703 7.007507 7.722055 1.398928 0.000000 2.718029 5.958463 3.838024 2.934788 3.407899 5.486926 3.724756 6.754593 4.503738 7.722147 7.007395 1.398935 2.428000 0.000000 4.019279 7.011425 4.315010 4.979829 4.588637 6.805476 2.456290 8.054199 3.221043 5.669424 6.540223 2.423967 1.395862 2.811311 0.000000 4.019274 7.011539 4.979831 4.314985 4.588642 6.805560 2.456280 8.054326 3.221102 6.540318 5.669316 2.423966 2.811311 1.395854 2.452657 0.000000 4.513213 7.470512 5.152059 5.152047 5.061099 7.361898 1.445423 8.616960 2.328734 5.391967 5.391866 2.776490 2.409584 2.409584 1.404973 1.404980 0.000000 2.752023 1.794293 3.255972 3.256090 1.376293 1.341256 7.843754 2.258934 8.319171 10.939226 10.939214 3.956687 4.708059 4.708150 5.926132 5.926199 6.434861 0.000000 5.136890 1.802454 5.387735 5.387959 3.836740 2.262448 10.238493 1.316367 10.614081 13.082940 13.083038 6.434511 7.124456 7.124631 8.327997 8.328142 8.855955 2.477832 0.000000 6.600984 2.835766 6.815923 6.816166 5.251497 3.679296 11.567151 2.508310 11.868531 14.233081 14.233230 7.865317 8.519547 8.519748 9.688543 9.688715 10.211223 3.916855 1.464929 0.000000 8.186428 10.543147 8.776749 8.776744 8.501165 10.894330 2.319651 12.078746 1.515346 2.620780 2.620781 6.451681 5.886459 5.886472 4.539820 4.539845 3.691292 9.833551 12.126987 13.372864 0.000000 8.898296 10.974035 9.342137 9.663050 9.089016 11.486292 3.300095 12.626770 2.400425 1.152845 3.438665 7.194021 6.407620 6.850939 5.038266 5.596577 4.537120 10.383296 12.600801 13.796004 1.468012 0.000000 8.898236 10.974073 9.663001 9.342056 9.088971 11.486293 3.300011 12.626806 2.400434 3.438661 1.152846 7.193960 6.850877 6.407558 5.596507 5.038210 4.537054 10.383289 12.600857 13.796090 1.468012 2.420820 0.000000 2.868820 5.878406 2.557616 4.177546 3.499956 5.298279 4.610018 6.512998 5.339448 7.482650 8.646546 2.170267 1.098777 3.423676 2.160320 3.909985 3.407540 4.630072 6.917698 8.286013 6.670331 7.017812 7.728645 0.000000 2.868808 5.878655 4.177529 2.557574 3.499973 5.298475 4.610007 6.513280 5.339511 8.646639 7.482548 2.170267 3.423670 1.098776 3.909985 2.160319 3.407545 4.630230 6.918013 8.286376 6.670361 7.728715 7.017765 4.330407 0.000000 2.465870 2.847934 3.327236 3.327073 1.026031 3.302027 5.975140 4.302212 6.337307 8.956066 8.955903 2.654277 3.273081 3.272949 4.236887 4.236778 4.629499 2.049515 4.282732 5.592146 7.851982 8.384574 8.384477 3.498529 3.498306 0.000000 4.881860 7.668167 4.940336 5.945238 5.387015 7.544508 2.687846 8.756240 3.282029 5.071476 6.673989 3.414792 2.163909 3.901824 1.090532 3.440648 2.175415 6.667944 8.995559 10.319686 4.403276 4.610675 5.636334 2.490620 5.000469 5.006392 0.000000 4.881860 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186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74090 1.22757 0.97502 1.00617 1.15850 0.35571 1.80056 1.79746 1.80130 0.20814 0.20930 0.20703 0.76039 0.71087 0.76677 0.46992 0.43521 0.18415 0.74106 1.22732 0.97796 1.00720 1.08993 0.84826 1.79406 1.79673 1.80565 0.21077 0.21038 0.20954 0.65219 0.68718 0.79360 0.38979 0.50592 0.83058 1.13254 0.85899 0.96301 1.01707 1.23176 1.10970 1.07141 0.43163 0.34328 0.33404 1.13254 0.85899 0.96302 1.01703 1.23092 1.21380 0.96812 0.43097 0.41803 0.25998 1.15916 0.83107 0.80559 0.81744 0.95034 0.95707 1.20696 0.19641 0.26343 0.49242 1.15984 0.83024 0.89652 0.74176 0.83579 1.10903 0.95117 -0.01815 0.24968 0.28471 1.15984 0.83015 0.89963 0.83584 1.01220 1.06696 0.79927 0.12062 0.12642 0.24549 1.15988 0.83016 0.90370 0.74738 1.02302 0.97014 0.89367 0.15508 0.10013 0.25576 1.16013 0.82985 0.92179 0.88257 0.92780 1.07241 0.79618 0.07958 0.12159 0.23050 1.16043 0.82955 0.95785 0.73792 0.83283 0.83616 1.05236 0.18370 0.18743 0.14923 1.16043 0.82955 0.95785 0.73793 0.83160 0.94033 0.94940 0.18392 0.16663 0.16980 1.17419 0.81388 0.74213 0.54961 0.86570 0.87270 0.94665 -0.06565 0.23825 0.08814 1.17438 0.81402 0.75613 0.53104 0.92262 0.75979 0.93321 -0.02260 0.19592 0.12324 1.17438 0.81402 0.75614 0.53099 0.92310 0.75293 0.93959 -0.02066 0.17585 0.14128 1.17433 0.81407 0.75227 0.55098 0.91954 0.79255 0.92318 0.08429 0.21735 0.13588 1.17433 0.81407 0.75227 0.55101 0.91905 0.79487 0.92135 0.08289 0.22818 0.12645 1.17439 0.81391 0.77419 0.35258 0.80960 0.82380 0.94801 -0.05247 0.17452 -0.18906 1.17449 0.81418 0.78588 0.36710 0.87412 0.84013 0.83995 -0.03777 0.15088 0.22864 1.17455 0.81401 0.78826 0.42725 0.86162 0.86075 0.83253 0.00502 0.04526 0.25969 1.17413 0.81438 0.72397 0.70255 0.89321 0.92680 0.93839 0.15225 0.20379 0.18574 1.17431 0.81399 0.74079 0.63587 0.82797 0.95507 0.85947 -0.01686 0.13930 0.03938 1.17452 0.81389 0.77727 0.28350 0.83030 0.81787 0.92198 0.21039 0.20370 0.10789 1.17452 0.81389 0.77727 0.28351 0.82978 0.86749 0.87288 0.21078 0.14992 0.16132 0.50489 0.20370 0.50489 0.20367 0.47879 0.14774 0.51083 0.22307 0.51083 0.22306 0.50030 0.23319 0.50550 0.25000 0.50550 0.25000 0.48218 0.21566 -3.5595 2.5141 0.6609 4.4077 -171.8797 -159.3874 -154.0623 50.1598 13.2375 -1.1720 -10.1032 2.3891 7.7142 50.1598 13.2375 -1.1720 -71.4484 25.8050 -32.9229 -27.0057 52.1364 5.9745 -11.8840 -11.0157 8.2687 -1.3988 -17724.3628 -1869.9382 -1049.4463 1982.2952 500.7467 198.9864 -84.2940 108.2957 -151.3764 -3369.4899 -3584.4769 -510.7622 72.4125 -64.6368 168.4636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3040999999998 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580453 0.000000 1.615613 5.209221 0.000000 1.615950 5.217550 2.831648 0.000000 1.874525 2.815064 2.863549 2.864925 0.000000 3.111493 2.691271 3.446030 3.455449 2.386092 0.000000 6.100475 8.884714 6.785297 6.731239 6.583638 8.863695 0.000000 4.511217 2.682804 4.733204 4.744798 3.590156 1.400022 10.161051 0.000000 6.815398 9.482762 7.264652 7.641586 7.257731 9.536881 1.293587 10.817511 0.000000 9.719961 12.844938 9.895738 10.434000 10.481167 12.633281 4.347391 13.962942 3.471045 0.000000 9.698812 11.257100 10.195139 10.626967 9.637041 11.995525 4.300850 13.119491 3.465030 4.462027 0.000000 1.901482 5.535763 2.848527 2.846712 2.786157 4.795679 4.200459 6.160893 4.942773 7.937162 7.885616 0.000000 2.846007 6.106346 3.116563 4.092775 3.536501 5.555010 3.796140 6.877641 4.190286 7.103115 7.103535 1.408265 0.000000 2.839739 6.142242 4.080453 3.099017 3.558096 5.568845 3.717729 6.896263 4.749714 7.742888 7.660872 1.403636 2.487408 0.000000 4.156923 7.166693 4.497876 5.221182 4.726309 6.883919 2.534735 8.190555 2.786721 5.783248 5.795458 2.411395 1.407288 2.860059 0.000000 4.151779 7.198827 5.208804 4.487689 4.742639 6.896541 2.404537 8.208157 3.561407 6.543040 6.458118 2.404050 2.848292 1.411407 2.476512 0.000000 4.661640 7.643641 5.369709 5.369252 5.213748 7.453803 1.443285 8.769908 2.306029 5.448812 5.404606 2.760950 2.442376 2.448271 1.423357 1.417680 0.000000 2.838213 1.839460 3.494798 3.501405 1.376678 1.333283 7.949523 2.276926 8.606484 11.835440 10.864765 4.125504 4.836856 4.860069 6.064046 6.083691 6.588334 0.000000 5.194335 1.872567 5.553322 5.564216 3.842395 2.297654 10.351700 1.321372 10.977900 14.246418 12.982083 6.603937 7.255680 7.283173 8.475492 8.501102 9.023346 2.478732 0.000000 6.690160 2.939636 6.992595 7.004446 5.302695 3.734665 11.736242 2.509137 12.342122 15.643529 14.170125 8.079305 8.698311 8.728737 9.890952 9.920105 10.437855 3.956870 1.496434 0.000000 8.288024 10.840722 8.787445 9.015514 8.697904 11.006466 2.317861 12.277177 1.539255 2.669365 2.669675 6.396642 5.721346 6.032101 4.321790 4.715976 3.666292 10.043964 12.394023 13.735301 0.000000 9.021405 11.923505 9.332456 9.747904 9.642304 11.868819 3.340967 13.178040 2.447921 1.191267 3.515852 7.177875 6.394246 6.915614 5.016814 5.656318 4.556641 10.999117 13.391953 14.768445 1.478321 0.000000 9.012516 11.010902 9.510835 9.865618 9.149792 11.503512 3.310987 12.697011 2.445174 3.511807 1.191367 7.150208 6.397497 6.869272 5.027335 5.606442 4.531087 10.438441 12.670351 13.931701 1.478707 2.449064 0.000000 2.942931 5.995423 2.659555 4.402709 3.585467 5.332928 4.716184 6.600091 4.903598 7.621091 7.668606 2.177155 1.095025 3.465210 2.191787 3.942327 3.449884 4.721875 7.013079 8.425894 6.440334 7.000355 7.031371 0.000000 2.940462 6.065355 4.388431 2.634699 3.629743 5.366248 4.600884 6.641884 5.721608 8.636937 8.550149 2.176335 3.468036 1.094586 3.953782 2.197137 3.453944 4.770778 7.069946 8.487690 6.912889 7.813672 7.765284 4.349464 0.000000 2.496560 2.983816 3.528439 3.520646 1.021577 3.316882 5.962554 4.392900 6.614108 9.946843 8.779467 2.674512 3.283839 3.308939 4.266641 4.285599 4.674706 2.116488 4.399800 5.774960 8.008493 9.042250 8.356009 3.486663 3.533400 0.000000 5.030296 7.826554 5.114435 6.203350 5.530686 7.637179 2.786021 8.905445 2.505044 5.227201 5.299369 3.418005 2.184684 3.953568 1.093867 3.458757 2.180871 6.814070 9.153608 10.533499 3.997722 4.532724 4.580436 2.551534 5.047363 5.049014 0.000000 5.029290 7.883767 6.191184 5.106155 5.560994 7.664486 2.564700 8.941313 3.850561 6.605010 6.495616 3.412851 3.941695 2.190140 3.454567 1.094021 2.167885 6.851191 9.202041 10.588323 4.703971 5.692305 5.626889 5.035888 2.561099 5.081683 4.341521 0.000000 7.091469 3.863511 7.271047 7.284596 5.918522 4.000188 12.463730 2.617520 13.085893 16.326751 15.064283 8.638045 9.289622 9.316222 10.547065 10.573030 11.123067 4.542185 2.120831 1.101907 14.510303 15.491935 14.776722 8.970588 9.026053 6.519022 11.201876 11.252096 0.000000 7.183113 3.200860 7.689275 7.364459 5.707904 4.353948 11.978229 3.232153 12.645753 16.013260 14.357082 8.472091 9.180578 8.968772 10.308576 10.123794 10.728485 4.424568 2.162546 1.104841 13.984591 15.088902 14.148087 9.020829 8.647001 6.079366 10.998791 10.700338 1.792389 0.000000 7.181414 3.198042 7.351916 7.699171 5.706666 4.354248 11.990748 3.232820 12.497822 15.788536 14.150386 8.468567 8.930976 9.208839 10.085603 10.333887 10.722641 4.423760 2.162321 1.104826 13.885178 14.914623 13.986281 8.575626 9.081405 6.080105 10.633604 11.050062 1.792368 1.786323 0.000000 8.442986 11.019970 9.109269 8.991429 8.867170 11.178501 2.349057 12.453930 2.178605 3.210076 3.205713 6.545121 6.094616 5.945757 4.752248 4.552343 3.792139 10.217939 12.574553 13.918646 1.110846 2.125117 2.122937 6.937414 6.701825 8.177294 4.661704 4.285719 14.693671 14.098444 14.138529 0.000000 0.5411525 0.0686774 0.0640242 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 232 232 232 233 233 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69143 LenC2= 9863 LenP2D= 30172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1789.98948088981 -1788.75794419906 1.231536690750 -1789.96198695529 -1.204042756234 -1788.69911059252 1.262876362770 -1790.60407478538 -1.904964192863 -1790.59438046307 0.009694322315 -1790.63484362630 -0.040463163227 -1790.64969784051 -0.014854214216 -1790.65129053264 -0.001592692128 -1790.65142484789 -0.000134315252 -1790.65143788576 -0.000013037868 -1790.65144353007 -0.000005644307 -1790.65148434349 -0.000040813418 -1790.65148357443 0.000000769053 -1790.65148460737 -0.000001032934 -1790.65148470682 -0.000000099453 -1790.65148477077 -0.000000063952 -1790.65148477482 -0.000000004046 -1790.65148477503 -0.000000000210 -1790.65148477510 -0.000000000073 -1790.65148477508 0.000000000023 -1790.65148478 21 1.786313195011e+03 -8.157162109014e+03 2.606245487701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.40042259e+00 9.89106640e-01 2.60029378e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 8 8 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.053890771 0.116062741 0.030966813 -0.020644564 0.031772610 0.008436057 0.050267653 -0.128717163 0.147756625 0.051689571 -0.037489204 -0.191978721 0.012165755 0.041108736 0.011087884 -0.032858449 -0.021197510 -0.005808545 0.012949376 -0.048497680 -0.012969199 0.032642649 -0.003077254 -0.000701767 0.000332479 0.046901491 0.012599476 -0.026919754 0.019655046 0.080508659 -0.026329198 0.057393301 -0.060033773 -0.056712006 0.010536695 0.002585785 0.008316384 -0.003679318 0.015266400 0.008415488 0.004444460 -0.015019004 -0.004254360 -0.001451705 0.003262083 -0.004272408 0.000382980 -0.003533533 -0.013747142 0.005971076 0.001520183 0.016889205 -0.005946580 -0.001469852 -0.006331829 -0.006396434 -0.001789950 0.023177488 0.006353759 0.001809219 -0.014502932 -0.018101005 -0.004924903 0.023733490 -0.019026843 -0.074105019 0.023185092 -0.053638481 0.054781206 0.000192329 0.000656501 -0.002272463 0.000157132 -0.000575639 0.002313529 -0.003060820 -0.007765573 -0.002129707 -0.001623054 -0.000621331 0.001346610 -0.001616583 0.000149867 -0.001483885 -0.004636926 -0.001611435 -0.000448276 -0.001192406 0.002172158 -0.000568377 -0.001225451 0.001603460 0.001565776 0.009704564 0.012628272 0.003430670 0.191978721 0.038805765 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1790.75040010218 -1790.75046156716 -0.000061464981 -1790.75045075949 0.000010807678 -1790.75046358674 -0.000012827258 -1790.75046459238 -0.000001005637 -1790.75046492378 -0.000000331399 -1790.75046492877 -0.000000004992 -1790.75046493057 -0.000000001795 -1790.75046493094 -0.000000000375 -1790.75046493102 -0.000000000079 -1790.75046493106 -0.000000000036 -1790.75046493 11 1.784081260357e+03 -8.047730115795e+03 2.553359072427e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=621353240. IVT= 230870 IEndB= 230870 NGot= 939524096 MDV= 327475537 LenX= 327475537 LenY= 327405400 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.343893 -88.140955 -18.801210 -18.801184 -14.115390 -14.112986 -14.078763 -14.064099 -14.063333 -14.048255 -14.040091 -10.051875 -10.025892 -10.005779 -10.004323 -9.996083 -9.995190 -9.986975 -9.980227 -9.980146 -9.977414 -9.974977 -9.923859 -7.933497 -7.741928 -5.953009 -5.952539 -5.950526 -5.763578 -5.760034 -5.753081 -1.017996 -1.014258 -0.966986 -0.918452 -0.889537 -0.886811 -0.878344 -0.857764 -0.813335 -0.777490 -0.762028 -0.749570 -0.741114 -0.695158 -0.677146 -0.646052 -0.621596 -0.588086 -0.579670 -0.574415 -0.543680 -0.530218 -0.520746 -0.511312 -0.487040 -0.473018 -0.469692 -0.456059 -0.445433 -0.434055 -0.432068 -0.418873 -0.416407 -0.411862 -0.395710 -0.389085 -0.387297 -0.383695 -0.373107 -0.360255 -0.355835 -0.347448 -0.347160 -0.342602 -0.332255 -0.331875 -0.324006 -0.302679 -0.297333 -0.293669 -0.281038 -0.274871 -0.271543 -0.266137 -0.265985 -0.249867 -0.229804 -0.222334 -0.175952 -0.136402 -0.106281 -0.097332 -0.089591 -0.073888 -0.068188 -0.061341 -0.055544 -0.043748 -0.034788 -0.028187 -0.024326 0.013394 0.027867 0.030884 0.040317 0.043869 0.062835 0.086105 0.089469 0.099534 0.104745 0.110210 0.112587 0.118783 0.127112 0.131998 0.138149 0.152289 0.159772 0.163195 0.168337 0.180026 0.193882 0.202758 0.209100 0.224268 0.231674 0.236973 0.243730 0.250777 0.258826 0.263363 0.271829 0.275978 0.278081 0.286443 0.290221 0.292049 0.294462 0.305060 0.310167 0.319727 0.322502 0.332537 0.334162 0.344255 0.345717 0.351857 0.355016 0.359855 0.369174 0.375222 0.377184 0.384348 0.387833 0.400650 0.408825 0.429614 0.432412 0.435571 0.439659 0.446935 0.477365 0.484788 0.489983 0.501361 0.504748 0.507118 0.520280 0.529505 0.543246 0.546469 0.549414 0.556180 0.561340 0.570235 0.573809 0.578883 0.581811 0.586768 0.596385 0.601863 0.607056 0.612976 0.627514 0.650644 0.652048 0.660620 0.666944 0.684097 0.690326 0.719131 0.730852 0.744108 0.758135 0.775453 0.789660 0.800381 0.808001 0.820072 0.834003 0.842563 0.861497 0.880185 0.885372 0.889372 0.919914 0.949389 0.953814 0.972562 0.984302 0.992598 1.004564 1.023076 1.042594 1.045376 1.082667 1.121932 1.180529 1.205490 1.212575 1.259402 1.264138 1.267388 1.285668 1.324504 1.326277 1.365923 1.401247 1.441535 1.456820 1.559064 5.025007 5.054593 5.077019 5.078967 5.132718 5.166268 7.330033 7.402947 22.217809 22.336987 22.362352 22.403125 22.471073 22.507367 22.519112 22.560099 22.565457 22.607159 22.640860 22.710500 31.331906 31.422285 31.429842 31.438600 31.448013 31.493617 31.507952 41.393944 41.418903 191.567583 191.658279 121.098568 121.095983 29.118044 29.118063 22.047074 22.044938 22.045902 22.047864 22.047866 22.047058 22.047066 15.956854 15.956278 15.953176 15.954898 15.949424 15.949537 15.955640 15.954110 15.954926 15.954425 15.954450 15.955975 18.409392 18.392794 17.471654 17.477116 17.478914 17.455561 17.459865 17.471409 2.107673 2.573090 1.950503 2.866651 2.126150 2.064088 2.272102 1.602262 1.778805 2.009776 1.877939 1.665505 2.197649 2.233254 1.638661 2.267881 1.507701 1.816621 1.625555 1.569904 1.500072 1.689192 1.525062 1.582128 1.752158 1.635024 1.991249 1.372547 1.204547 2.319872 1.327496 1.395306 1.779684 1.481586 1.824489 1.736876 1.246542 1.382697 1.424037 1.360799 1.721574 1.770799 1.518868 1.797323 1.579674 1.666793 1.537730 1.789474 1.224901 1.797834 2.064704 2.210146 2.260203 1.988861 2.012615 1.962444 2.235290 1.793441 1.913507 3.358459 1.503047 2.102746 1.931758 1.950313 1.792430 2.297677 2.490197 1.930582 2.664793 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-0.23253 0.45157 -0.13721 -1.55236 -1.13231 -0.03923 0.03549 -1.15250 -0.50221 -0.22217 0.07850 0.39007 -1.04830 -0.09491 0.09917 0.00223 0.02119 0.01784 0.00102 0.01076 -0.00675 -0.01998 0.01015 -0.04648 -0.13042 -0.00138 0.00073 0.02280 0.01524 -0.00283 -0.10752 -0.03331 -0.00058 -0.00678 0.00153 0.00094 0.00065 -0.00402 -0.04468 0.00124 -0.07506 0.00127 0.00986 -0.00161 -0.00384 0.00186 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 0.74105 1.22735 0.97819 1.00474 1.14787 0.56690 1.79782 1.79463 1.79722 0.20952 0.21022 0.20736 0.70498 0.66024 0.72041 0.51045 0.45162 0.23394 0.74110 1.22726 0.97881 1.00681 1.09492 0.85989 1.79265 1.79461 1.80697 0.21141 0.21098 0.20961 0.62819 0.65560 0.80661 0.40889 0.48872 0.87488 1.13290 0.85882 0.98760 1.01408 1.23174 1.15769 0.86136 0.48199 0.43533 0.30198 1.13290 0.85882 0.98740 1.01369 1.21214 1.10832 0.93091 0.47189 0.41054 0.33922 1.15928 0.83103 0.81453 0.81507 0.94902 0.89654 1.21172 0.17376 0.27493 0.50817 1.15993 0.83015 0.90231 0.76301 0.82797 1.09068 0.94486 0.01270 0.23385 0.29078 1.16003 0.82989 0.91439 0.83935 0.94079 0.77138 1.11345 0.10457 0.24302 0.14689 1.16000 0.83007 0.91043 0.76824 0.97606 0.98089 0.88860 0.14817 0.10703 0.27708 1.16021 0.82982 0.92063 0.92606 0.87334 0.80281 1.08357 0.06291 0.24270 0.17874 1.16052 0.82951 0.96373 0.76268 0.89604 0.92252 0.86379 0.18503 0.18403 0.19436 1.16052 0.82952 0.96342 0.76255 0.80928 1.04475 0.82905 0.20458 0.15714 0.20357 1.17448 0.81386 0.75042 0.59442 0.79420 0.81536 0.94812 0.00372 0.23846 0.01917 1.17439 0.81404 0.75560 0.55387 0.90801 0.75234 0.95189 -0.03098 0.18985 0.13393 1.17439 0.81406 0.75596 0.54560 0.91918 0.75812 0.93728 0.01759 0.19873 0.08639 1.17439 0.81405 0.75775 0.55322 0.91821 0.74625 0.94206 0.03945 0.19893 0.10332 1.17443 0.81402 0.76048 0.56241 0.91029 0.73905 0.94886 0.04886 0.20331 0.14272 1.17442 0.81403 0.77367 0.35996 0.83088 0.80361 0.93930 0.01911 0.20761 -0.08366 1.17455 0.81418 0.78564 0.38247 0.86422 0.83665 0.82867 -0.03490 0.12984 0.22851 1.17468 0.81399 0.78921 0.45687 0.85269 0.83757 0.80710 0.01341 0.02970 0.26635 1.17417 0.81438 0.72564 0.71188 0.87044 0.93367 0.93899 0.13712 0.21045 0.18870 1.17432 0.81398 0.74111 0.63065 0.82263 0.84314 0.97099 -0.01596 0.03479 0.13241 1.17459 0.81393 0.78386 0.30564 0.84750 0.85523 0.82068 0.17570 0.16058 0.18490 1.17460 0.81393 0.78437 0.30411 0.80413 0.91802 0.80030 0.21755 0.09450 0.20943 0.50394 0.19751 0.50400 0.19413 0.48070 0.15538 0.50581 0.19846 0.50804 0.21597 0.50251 0.22974 0.50451 0.25194 0.50450 0.25171 0.49326 0.19626 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O N N N N N N N C C C C C C C C C C C C H H H H H H H H H 1.035486 0.202089 -0.463484 -0.465832 -0.634029 -0.056237 -0.063751 -0.046568 -0.080797 0.037781 0.035629 -0.152224 -0.202927 -0.207302 -0.247630 -0.304439 0.161086 -0.009835 -0.041576 -0.705441 -0.148065 -0.122619 -0.120938 0.298544 0.301870 0.363923 0.295731 0.275982 0.267747 0.243547 0.243794 0.310485 0.00000 -2.14508132e-01 1.94007272e+00 -1.27364329e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5452 4.9312 -3.2373 5.9240 -181.8509 -166.5355 -146.4123 36.0068 14.9435 2.2239 -16.9180 -1.6026 18.5206 36.0068 14.9435 2.2239 169.8409 27.3028 -68.3033 15.0178 184.6161 -138.9568 -70.9295 15.3956 -31.0953 6.5394 -19682.5554 -2153.6254 -637.9930 828.8331 965.3966 21.7027 -67.9776 103.5893 -27.1979 -3899.0198 -3346.0947 -477.6356 69.4386 118.1730 -74.4955 0 -1790.7504649 5.793E-9 1.06E-4 -12.5781378,-1.1914953,13.7696331,26.7701445,11.1101553,1.65339 C01 [X(C12H9N7O2S2)] -0.2145081 1.9400727 -1.2736433 @ 0.000166209 -0.000253143 0.000001007 0.000053204 -0.000001178 -0.000056249 -0.000022790 0.000035149 -0.000088548 -0.000039827 0.000041896 0.000081618 0.000017115 0.000201735 -0.000002913 0.000008086 -0.000016228 -0.000034601 0.000143967 -0.000164858 -0.000374334 0.000025745 0.000084244 -0.000056653 -0.000068958 -0.000019836 0.000319727 0.000191281 0.000095890 -0.000193781 0.000021646 -0.000307536 -0.000010352 -0.000198353 0.000053308 -0.000048779 -0.000019858 0.000054713 0.000065943 0.000075488 -0.000036435 -0.000090905 0.000131075 -0.000072546 0.000098047 -0.000016335 0.000019713 -0.000040147 -0.000179864 0.000165884 0.000151612 -0.000108613 -0.000059894 0.000086813 0.000108442 -0.000053455 0.000064791 -0.000074487 -0.000014879 -0.000003554 -0.000102793 0.000046297 0.000021699 -0.000143918 -0.000022282 0.000226865 0.000043375 0.000310596 -0.000038655 -0.000005015 -0.000029021 -0.000004790 0.000027368 0.000008252 0.000017115 -0.000018814 -0.000042346 -0.000020209 -0.000022868 0.000004363 -0.000019591 -0.000029147 -0.000034265 0.000019722 0.000027771 0.000013436 -0.000002858 0.000012841 0.000007910 -0.000008321 0.000016610 0.000014226 0.000005185 -0.000018584 -0.000029710 -0.000064905 338.3040999999998 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000281341 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C12H9N7O2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.3040999999998 0 1 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32549.inp" -scrdir="/scratch/" chk=000281341-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000281341 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 32 32 16 16 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000381 0.000110 0.067278 0.021268 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.382741e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1919.5392639018 264 612 264 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3040999999998 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.580453 0.000000 1.615613 5.209222 0.000000 1.615951 5.217550 2.831648 0.000000 1.874525 2.815064 2.863550 2.864925 0.000000 3.111492 2.691271 3.446031 3.455449 2.386092 0.000000 6.100475 8.884715 6.785298 6.731240 6.583638 8.863695 0.000000 4.511217 2.682804 4.733204 4.744799 3.590157 1.400023 10.161051 0.000000 6.815398 9.482763 7.264653 7.641586 7.257732 9.536881 1.293587 10.817511 0.000000 9.719961 12.844938 9.895738 10.434000 10.481166 12.633280 4.347390 13.962942 3.471044 0.000000 9.698812 11.257101 10.195139 10.626968 9.637041 11.995525 4.300850 13.119491 3.465030 4.462027 0.000000 1.901482 5.535763 2.848526 2.846713 2.786157 4.795679 4.200460 6.160893 4.942773 7.937162 7.885616 0.000000 2.846008 6.106347 3.116564 4.092775 3.536501 5.555011 3.796140 6.877642 4.190285 7.103114 7.103535 1.408265 0.000000 2.839739 6.142242 4.080453 3.099018 3.558096 5.568845 3.717729 6.896264 4.749714 7.742888 7.660872 1.403636 2.487408 0.000000 4.156923 7.166694 4.497876 5.221182 4.726309 6.883919 2.534735 8.190555 2.786721 5.783247 5.795458 2.411395 1.407288 2.860059 0.000000 4.151779 7.198828 5.208804 4.487689 4.742639 6.896541 2.404537 8.208157 3.561407 6.543040 6.458118 2.404051 2.848292 1.411407 2.476512 0.000000 4.661640 7.643640 5.369709 5.369253 5.213748 7.453802 1.443285 8.769908 2.306030 5.448812 5.404606 2.760950 2.442375 2.448271 1.423356 1.417681 0.000000 2.838213 1.839460 3.494798 3.501406 1.376679 1.333282 7.949523 2.276926 8.606485 11.835440 10.864765 4.125504 4.836857 4.860069 6.064047 6.083692 6.588334 0.000000 5.194335 1.872567 5.553323 5.564216 3.842396 2.297654 10.351700 1.321371 10.977901 14.246418 12.982083 6.603936 7.255681 7.283173 8.475493 8.501102 9.023346 2.478732 0.000000 6.690160 2.939636 6.992596 7.004446 5.302696 3.734665 11.736243 2.509136 12.342122 15.643529 14.170126 8.079305 8.698312 8.728737 9.890952 9.920105 10.437854 3.956870 1.496434 0.000000 8.288025 10.840723 8.787445 9.015514 8.697904 11.006466 2.317861 12.277178 1.539255 2.669364 2.669675 6.396643 5.721345 6.032101 4.321790 4.715977 3.666292 10.043964 12.394023 13.735301 0.000000 9.021406 11.923506 9.332457 9.747905 9.642304 11.868820 3.340968 13.178040 2.447921 1.191266 3.515853 7.177876 6.394246 6.915614 5.016814 5.656319 4.556641 10.999117 13.391954 14.768446 1.478321 0.000000 9.012516 11.010902 9.510835 9.865618 9.149792 11.503512 3.310986 12.697011 2.445174 3.511807 1.191366 7.150208 6.397496 6.869272 5.027334 5.606442 4.531087 10.438441 12.670351 13.931701 1.478707 2.449064 0.000000 2.942930 5.995423 2.659555 4.402709 3.585466 5.332928 4.716184 6.600091 4.903598 7.621090 7.668605 2.177154 1.095025 3.465209 2.191787 3.942327 3.449883 4.721875 7.013079 8.425894 6.440334 7.000356 7.031370 0.000000 2.940463 6.065356 4.388431 2.634699 3.629743 5.366248 4.600884 6.641885 5.721608 8.636936 8.550148 2.176336 3.468036 1.094586 3.953782 2.197137 3.453943 4.770779 7.069947 8.487691 6.912889 7.813672 7.765284 4.349464 0.000000 2.496560 2.983816 3.528439 3.520646 1.021576 3.316881 5.962555 4.392900 6.614108 9.946843 8.779467 2.674512 3.283840 3.308939 4.266642 4.285600 4.674706 2.116488 4.399800 5.774960 8.008494 9.042250 8.356009 3.486662 3.533401 0.000000 5.030296 7.826554 5.114435 6.203351 5.530686 7.637179 2.786021 8.905446 2.505044 5.227200 5.299369 3.418005 2.184684 3.953568 1.093867 3.458757 2.180870 6.814070 9.153608 10.533500 3.997722 4.532725 4.580435 2.551534 5.047362 5.049014 0.000000 5.029291 7.883768 6.191185 5.106155 5.560994 7.664486 2.564701 8.941314 3.850561 6.605010 6.495616 3.412852 3.941695 2.190140 3.454567 1.094022 2.167886 6.851192 9.202042 10.588324 4.703971 5.692305 5.626889 5.035888 2.561099 5.081684 4.341521 0.000000 7.091468 3.863511 7.271047 7.284595 5.918522 4.000188 12.463730 2.617519 13.085893 16.326750 15.064283 8.638044 9.289622 9.316222 10.547065 10.573030 11.123066 4.542184 2.120830 1.101906 14.510303 15.491935 14.776721 8.970587 9.026053 6.519021 11.201876 11.252097 0.000000 7.183113 3.200859 7.689275 7.364459 5.707904 4.353948 11.978229 3.232153 12.645753 16.013259 14.357081 8.472090 9.180578 8.968772 10.308576 10.123794 10.728484 4.424568 2.162546 1.104841 13.984591 15.088903 14.148086 9.020828 8.647002 6.079365 10.998791 10.700338 1.792390 0.000000 7.181413 3.198041 7.351916 7.699171 5.706666 4.354248 11.990748 3.232819 12.497822 15.788536 14.150386 8.468566 8.930977 9.208838 10.085603 10.333887 10.722640 4.423760 2.162321 1.104826 13.885178 14.914624 13.986281 8.575626 9.081406 6.080104 10.633604 11.050062 1.792368 1.786323 0.000000 8.442986 11.019970 9.109269 8.991429 8.867170 11.178501 2.349057 12.453930 2.178604 3.210076 3.205712 6.545121 6.094615 5.945757 4.752248 4.552343 3.792139 10.217939 12.574553 13.918646 1.110845 2.125117 2.122937 6.937414 6.701825 8.177294 4.661703 4.285718 14.693670 14.098443 14.138528 0.000000 C12H9N7O2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 338.3040999999998 AuxInfo=1/0/N:20,15,16,13,14,22,23,19,17,21,12,18,10,11,8,7,9,6,5,3,4,2,1/E:(2,3)(4,5)(6,7)(13,14)(20,21)/CRV:2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.3,11.3,12.3,13.1,14.1,15.2,16.2,17.2,18.2,20.1,21.1/rA:32SSO1O1NN2N2N2N2N1N1C3C3C3C3C3C3C3C3CCC2C2HHHHHHHHH/rB:;s1;s1;s1;;;s6;s7;;;s1;s12;s12;s13;s14;s7s15s16;s2s5s6;s2s8;s19;s9;s10s21;s11s21;s13;s14;s5;s15;s16;s20;s20;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5411525 0.0686774 0.0640242 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13530 NPrTT= 69143 LenC2= 9863 LenP2D= 30172. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 264 RedAO= T EigKep= 7.54D-04 NBF= 264 NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1790.04568086685 -1789.95771410181 0.087966765041 -1787.37729151802 2.580422583790 -1789.90135658234 -2.524065064321 -1790.60034980107 -0.698993218732 -1790.61837993017 -0.018030129101 -1790.73756083820 -0.119180908026 -1790.74548537190 -0.007924533700 -1790.74926176750 -0.003776395602 -1790.74994325177 -0.000681484268 -1790.75024667112 -0.000303419356 -1790.75028454975 -0.000037878622 -1790.75029762835 -0.000013078599 -1790.75030579979 -0.000008171442 -1790.75044254694 -0.000136747151 -1790.75043616201 0.000006384930 -1790.75044316253 -0.000007000518 -1790.75044323214 -0.000000069610 -1790.75044338879 -0.000000156652 -1790.75044340843 -0.000000019636 -1790.75044341404 -0.000000005615 -1790.75044341427 -0.000000000232 -1790.75044341440 -0.000000000124 -1790.75044341443 -0.000000000035 -1790.75044341 24 1.784081469578e+03 -8.047730417624e+03 2.553359240730e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=621353668. IVT= 231298 IEndB= 231298 NGot= 939524096 MDV= 327475109 LenX= 327475109 LenY= 327404972 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=621132324. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 34980 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.57D-14 1.01D-09 XBig12= 8.19D+02 1.18D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.57D-14 1.01D-09 XBig12= 4.12D+02 4.06D+00. 96 vectors produced by pass 2 Test12= 1.57D-14 1.01D-09 XBig12= 3.47D+00 2.32D-01. 96 vectors produced by pass 3 Test12= 1.57D-14 1.01D-09 XBig12= 6.82D-03 1.20D-02. 91 vectors produced by pass 4 Test12= 1.57D-14 1.01D-09 XBig12= 3.20D-06 1.76D-04. 30 vectors produced by pass 5 Test12= 1.57D-14 1.01D-09 XBig12= 6.84D-10 2.53D-06. 3 vectors produced by pass 6 Test12= 1.57D-14 1.01D-09 XBig12= 9.00D-14 2.90D-08. 1 vectors produced by pass 7 Test12= 1.57D-14 1.01D-09 XBig12= 1.82D-16 1.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 509 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.14 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.110 2.256 198.906 -6.925 0.106 157.412 615.204 45.113 471.183 -31.655 0.040 395.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2465.200S 2018-03-23T18:45:01.000+01:00 -88.34389 -88.14095 -18.80121 -18.80118 -14.11539 -14.11298 -14.07877 -14.06410 -14.06333 -14.04826 -14.04009 -10.05187 -10.02589 -10.00577 -10.00431 -9.99608 -9.99519 -9.98698 -9.98022 -9.98014 -9.97741 -9.97497 -9.92386 -7.93349 -7.74193 -5.95301 -5.95254 -5.95052 -5.76358 -5.76003 -5.75308 -1.01799 -1.01426 -0.96699 -0.91845 -0.88954 -0.88681 -0.87834 -0.85776 -0.81333 -0.77749 -0.76203 -0.74957 -0.74112 -0.69516 -0.67715 -0.64605 -0.62159 -0.58809 -0.57967 -0.57441 -0.54368 -0.53022 -0.52075 -0.51131 -0.48704 -0.47302 -0.46969 -0.45606 -0.44543 -0.43405 -0.43206 -0.41887 -0.41640 -0.41186 -0.39571 -0.38908 -0.38730 -0.38369 -0.37310 -0.36026 -0.35583 -0.34745 -0.34716 -0.34260 -0.33225 -0.33187 -0.32401 -0.30268 -0.29733 -0.29367 -0.28104 -0.27487 -0.27154 -0.26614 -0.26599 -0.24987 -0.22981 -0.22234 -0.17595 -0.13640 -0.10628 -0.09733 -0.08959 -0.07389 -0.06818 -0.06134 -0.05554 -0.04375 -0.03479 -0.02819 -0.02433 0.01339 0.02787 0.03088 0.04032 0.04387 0.06285 0.08610 0.08947 0.09954 0.10475 0.11021 0.11259 0.11879 0.12711 0.13200 0.13814 0.15229 0.15976 0.16319 0.16833 0.18003 0.19389 0.20276 0.20910 0.22434 0.23168 0.23697 0.24371 0.25079 0.25883 0.26338 0.27184 0.27598 0.27807 0.28646 0.29024 0.29206 0.29447 0.30507 0.31020 0.31973 0.32252 0.33253 0.33420 0.34428 0.34570 0.35189 0.35501 0.35988 0.36919 0.37524 0.37718 0.38436 0.38785 0.40066 0.40883 0.42961 0.43241 0.43557 0.43967 0.44693 0.47736 0.48479 0.49000 0.50136 0.50475 0.50712 0.52030 0.52951 0.54325 0.54647 0.54941 0.55619 0.56134 0.57024 0.57382 0.57888 0.58180 0.58678 0.59638 0.60188 0.60705 0.61296 0.62753 0.65065 0.65204 0.66063 0.66696 0.68409 0.69031 0.71914 0.73085 0.74412 0.75814 0.77546 0.78966 0.80039 0.80800 0.82007 0.83400 0.84257 0.86149 0.88019 0.88538 0.88937 0.91993 0.94939 0.95382 0.97258 0.98430 0.99256 1.00459 1.02308 1.04259 1.04538 1.08267 1.12193 1.18054 1.20549 1.21257 1.25941 1.26415 1.26739 1.28567 1.32450 1.32627 1.36592 1.40125 1.44155 1.45682 1.55907 5.02500 5.05460 5.07703 5.07897 5.13272 5.16628 7.33004 7.40295 22.21782 22.33699 22.36235 22.40312 22.47108 22.50738 22.51911 22.56010 22.56547 22.60716 22.64087 22.71051 31.33191 31.42228 31.42984 31.43860 31.44801 31.49362 31.50795 41.39394 41.41890 191.56759 191.65828 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 S S O O N N N N N N N C C C C C C C C C C C C H H H H H H H H H 1.035454 0.202123 -0.463492 -0.465838 -0.634028 -0.056243 -0.063785 -0.046560 -0.080810 0.037785 0.035606 -0.152090 -0.203014 -0.207323 -0.247751 -0.304347 0.161189 -0.009837 -0.041609 -0.705454 -0.148042 -0.122641 -0.120904 0.298529 0.301871 0.363924 0.295745 0.275956 0.267752 0.243554 0.243802 0.310476 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S S O O N N N N N N N C C C C C C C C C C C C 1.035454 0.202123 -0.463492 -0.465838 -0.270104 -0.056243 -0.063785 -0.046560 -0.080810 0.037785 0.035606 -0.152090 0.095515 0.094548 0.047994 -0.028391 0.161189 -0.009837 -0.041609 0.049654 0.162435 -0.122641 -0.120904 0.00000 1.25912053e-01 1.83176174e+00 1.43575631e+00 4.06110309e+02 2.25637232e+00 1.98906437e+02 -6.92463561e+00 1.06488873e-01 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